Singularity analysis of fourth-order Moller-Plesset perturbation theory

被引：7

作者：

Goodson, David Z. ^{[1
]}

Sergeev, Alexey V. ^{[1
]}

机构：

[1] SE Massachusetts Univ, Dept Chem & Biochem, N Dartmouth, MA 02747 USA

来源：

PHYSICS LETTERS A | 2006年 / 359卷 / 05期

关键词：

many-body perturbation theory; Moller-Plesset perturbation theory; quadratic summation approximants; asymptotic series; singularity analysis;

D O I：

10.1016/j.physleta.2006.06.071

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The usefulness of Moller-Plesset perturbation theory, a standard technique of quantum chemistry, is determined by singularities in the corresponding energy function in the complex plane of the perturbation parameter. A method is developed that locates singularities from fourth-order perturbation series, using quadratic approximants with bilinear conformal mappings. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：481 / 486

页数：6

共 41 条

[21] DEDUCING THE PROPERTIES OF SINGULARITIES OF FUNCTIONS FROM THEIR TAYLOR-SERIES COEFFICIENTS [J].

HUNTER, C ;

GUERRIERI, B .

SIAM JOURNAL ON APPLIED MATHEMATICS, 1980, 39 (02) :248-263

[22] ANALYTIC STRUCTURE OF MANY-BODY PERTURBATION THEORY [J].

KATZ, A .

NUCLEAR PHYSICS, 1962, 29 (03) :353-&

[23] ELECTRON-AFFINITIES OF THE 1ST-ROW ATOMS REVISITED - SYSTEMATIC BASIS-SETS AND WAVE-FUNCTIONS [J].

KENDALL, RA ;

DUNNING, TH ;

HARRISON, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6796-6806

[24] Highly accurate calculations of molecular electronic structure [J].

Klopper, W ;

Bak, KL ;

Jorgensen, P ;

Olsen, J ;

Helgaker, T .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1999, 32 (13) :R103-R130

[25] THE CALCULATION OF HIGHER-ORDER ENERGIES IN THE MANY-BODY PERTURBATION-THEORY SERIES [J].

KNOWLES, PJ ;

SOMASUNDRAM, K ;

HANDY, NC ;

HIRAO, K .

CHEMICAL PHYSICS LETTERS, 1985, 113 (01) :8-12

[26] IS 5TH-ORDER MBPT ENOUGH [J].

LAIDIG, WD ;

FITZGERALD, G ;

BARTLETT, RJ .

CHEMICAL PHYSICS LETTERS, 1985, 113 (02) :151-158

[27] Is Moller-Plesset perturbation theory a convergent ab initio method? [J].

Leininger, ML ;

Allen, WD ;

Schaefer, HF ;

Sherrill, CD .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (21) :9213-9222

[28] Note on an approximation treatment for many-electron systems [J].

Moller, C ;

Plesset, MS .

PHYSICAL REVIEW, 1934, 46 (07) :0618-0622

[29] ASYMPTOTIC FORM OF COEFFICIENTS OF SOME ISING-MODEL SERIES [J].

NINHAM, BW .

JOURNAL OF MATHEMATICAL PHYSICS, 1963, 4 (05) :679-&

[30] On the convergence of multi-reference perturbation theory [J].

Olsen, J ;

Fülscher, MP .

CHEMICAL PHYSICS LETTERS, 2000, 326 (3-4) :225-236

← 1 2 3 4 5 →